[3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride

C23H29ClF3N5O2 — CID 141241356

IUPAC[3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.O=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(C3CNC3)n[nH]2)C1
InChIInChI=1S/C23H28F3N5O2.ClH/c24-23(25,26)19-3-1-15(2-4-19)16-9-17(20-10-21(29-28-20)18-11-27-12-18)14-31(13-16)22(32)30-5-7-33-8-6-30;/h1-4,10,16-18,27H,5-9,11-14H2,(H,28,29);1H
InChIKeyRBVAERXMWCFKRY-UHFFFAOYSA-N
MW499.97 g/mol
LogP3.56
Rot. Bonds3

About [3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride

[3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 141241356) has the molecular formula C23H29ClF3N5O2 and a molecular weight of 499.97 g/mol. Its IUPAC name is [3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID141241356
Molecular FormulaC23H29ClF3N5O2
Molecular Weight499.97 g/mol
Exact Mass499.20
IUPAC Name[3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
SMILESCl.O=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(C3CNC3)n[nH]2)C1
InChIInChI=1S/C23H28F3N5O2.ClH/c24-23(25,26)19-3-1-15(2-4-19)16-9-17(20-10-21(29-28-20)18-11-27-12-18)14-31(13-16)22(32)30-5-7-33-8-6-30;/h1-4,10,16-18,27H,5-9,11-14H2,(H,28,29);1H
InChIKeyRBVAERXMWCFKRY-UHFFFAOYSA-N
XLogP3.56
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride (CID 141241356) is [3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride is Cl.O=C(N1CCOCC1)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2cc(C3CNC3)n[nH]2)C1.
What is the InChIKey of [3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is RBVAERXMWCFKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O2.ClH/c24-23(25,26)19-3-1-15(2-4-19)16-9-17(20-10-21(29-28-20)18-11-27-12-18)14-31(13-16)22(32)30-5-7-33-8-6-30;/h1-4,10,16-18,27H,5-9,11-14H2,(H,28,29);1H.
What are the key properties of [3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride?
[3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 499.97 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(azetidin-3-yl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 141241356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).